Information card for entry 4034078

Structure parameters

• Formula: C25 H20 O2
• Calculated formula: C25 H20 O2
• SMILES: O=C(O)c1c2c(c(c(c3ccccc3)c(c2c2ccccc2)C)C)ccc1
• Title of publication: Synthesis of Multisubstituted 1-Naphthoic Acids via Ru-Catalyzed C-H Activation and Double-Alkyne Annulation under Air.
• Authors of publication: Chen, Honghao; Ouyang, Lufeng; Liu, Jidan; Shi, Wen-Jing; Chen, Guoshu; Zheng, Liyao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12755 - 12763
• a: 8.4821 ± 0.0016 Å
• b: 9.528 ± 0.002 Å
• c: 11.401 ± 0.002 Å
• α: 86.007 ± 0.007°
• β: 81.243 ± 0.008°
• γ: 78.568 ± 0.007°
• Cell volume: 891.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No